prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

C26H23Cl2N3O3S — CID 98187196

About prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98187196) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98187196
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-4-11-34-26(33)23-16(3)30-25(20(13-29)24(23)17-6-8-18(27)9-7-17)35-14-22(32)31-19-10-5-15(2)21(28)12-19/h4-10,12,24,30H,1,11,14H2,2-3H3,(H,31,32)/t24-/m1/s1
• InChIKey: BYGIDFRWQWGMKD-XMMPIXPASA-N
• XLogP: 6.10
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 98187196) is prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is BYGIDFRWQWGMKD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-4-11-34-26(33)23-16(3)30-25(20(13-29)24(23)17-6-8-18(27)9-7-17)35-14-22(32)31-19-10-5-15(2)21(28)12-19/h4-10,12,24,30H,1,11,14H2,2-3H3,(H,31,32)/t24-/m1/s1.

What are the key properties of prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?

prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 528.46 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98187196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).